کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416693 | 1506914 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Correlation analysis of the substituent electronic effects on the Mulliken charge. Resonance and field effects of substituents at para-substituted styrenyl fullerene
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Correlation analysis of the substituent electronic effects on the Mulliken charge. Resonance and field effects of substituents at para-substituted styrenyl fullerene Correlation analysis of the substituent electronic effects on the Mulliken charge. Resonance and field effects of substituents at para-substituted styrenyl fullerene](/preview/png/5416693.png)
چکیده انگلیسی
Mulliken charges are reported for series of para-substituted styrenyl fullerene by using dual substituent parameter (Reynolds's model). The Mulliken charges (QM) are calculated by performing density functional theory (B3LYP/3-21G*). Effects of the substituents on the different carbon atoms were also studied in detail. It was found that ÏF and ÏR being negative for C-α which is indicating a reverse field and resonance effects, respectively. While normal substituent effect apparent at C-β. The results suggest that there are two types of electronic factors namely localized and extended Ï-polarization responsible for these effects.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 909, Issues 1â3, 15 September 2009, Pages 107-110
Journal: Journal of Molecular Structure: THEOCHEM - Volume 909, Issues 1â3, 15 September 2009, Pages 107-110
نویسندگان
Basil A. Saleh, Ali Hashem Essa, Sabih A.O. Al-Shawi, Abraham F. Jalbout,